3D structure for 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one (DB07676)

24894167
  -OEChem-12221921413D

46 49  0     1  0  0  0  0  0999 V2000
   -0.8208    1.0582    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    3.4958    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.5050    2.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044    2.4126    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.7405    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.6372    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -3.4504    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.4424    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9237    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    1.4789   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.4136   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -1.5537    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -1.9153   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.7896   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -3.1007    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.3218    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.5942   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -2.5370    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.8921    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    2.1772    0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8132   -1.4224   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    2.9853   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    1.9031   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -3.7446   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    1.6018    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -2.0539   -2.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2194   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.6705    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    2.6540    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.2991    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.2347    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    3.6442   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -0.2477   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    1.9528   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    2.9004    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    2.2655   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.5551   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    3.9940   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    2.0781   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -4.6156    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    0.5848    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.5890    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -1.7064   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -3.6687   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    3.4325    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6236    2.0102    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 26  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CKLAPOFDFZKCPB-LBPRGKRZSA-N/SDF?record_type=3d

> <SMILES>
OC[C@@H](O)CCONC1=C(NC2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

> <INCHI_KEY>
CKLAPOFDFZKCPB-LBPRGKRZSA-N

> <FORMULA>
C20H19N3O4

> <MOLECULAR_WEIGHT>
365.3826

> <EXACT_MASS>
365.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.189754925134491e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.957243020320035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H,2'H-[2,3'-biindol]-2'-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.086658662

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174100276186014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178877695368941

> <JCHEM_PKA_STRONGEST_BASIC>
0.0970061621965314

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
104.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one (DB07676)

Structure for 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one (DB07676)